smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1nn([C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c(=O)c2ccccc12 ZINC000003262945 552327343 /nfs/dbraw/zinc/32/73/43/552327343.db2.gz KTNIDVSFSNAELQ-FQEVSTJZSA-N -1 0 501.848 4.995 20 0 KJADRM O=C([O-])c1nn([C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c(=O)c2ccccc12 ZINC000015911656 553541463 /nfs/dbraw/zinc/54/14/63/553541463.db2.gz KTNIDVSFSNAELQ-HXUWFJFHSA-N -1 0 501.848 4.995 20 0 KJADRM CCNc1ccc(/C(c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])=C2/C=C/C(=[NH+]/CC)C(C)=C2)cc1C ZINC000019418970 1067208064 /nfs/dbraw/zinc/20/80/64/1067208064.db2.gz UZZRJWHLVOAXAU-QHYLGDCSSA-N -1 0 516.641 4.699 20 0 KJADRM COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Br)cc1Br ZINC000070135761 1066464374 /nfs/dbraw/zinc/46/43/74/1066464374.db2.gz TUPIQIDMVVWHST-UHFFFAOYSA-N -1 0 500.006 4.784 20 0 KJADRM Cc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(C#CCN3CCOCC3)cc2)ccc1OCC(=O)[O-] ZINC000116990232 1067214880 /nfs/dbraw/zinc/21/48/80/1067214880.db2.gz UAQOKKXVCNQHIP-IPPBACCNSA-N -1 0 515.581 4.792 20 0 KJADRM COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)nc(C)n4)cc3)n2-c2ccc(OC)cc2)cc1 ZINC000150663306 1066209448 /nfs/dbraw/zinc/20/94/48/1066209448.db2.gz NUZZSCDQBFMCSO-UHFFFAOYSA-N -1 0 631.740 4.890 20 0 KJADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)n3Cc3ccco3)CCCC5)cc2)nc(C)n1 ZINC000150668252 1066209946 /nfs/dbraw/zinc/20/99/46/1066209946.db2.gz MPJFPFGFXASZKV-UHFFFAOYSA-N -1 0 636.781 4.917 20 0 KJADRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(OC)cc2)CCCC4)cc1 ZINC000150668257 1066221532 /nfs/dbraw/zinc/22/15/32/1066221532.db2.gz AOTJXOUIVNJWPE-UHFFFAOYSA-N -1 0 655.824 4.853 20 0 KJADRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 ZINC000150668261 1066210011 /nfs/dbraw/zinc/21/00/11/1066210011.db2.gz OBWSZECXHLFQJW-UHFFFAOYSA-N -1 0 644.573 4.667 20 0 KJADRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 ZINC000150668271 1066221486 /nfs/dbraw/zinc/22/14/86/1066221486.db2.gz CTQWRTVMDBFELU-UHFFFAOYSA-N -1 0 644.577 4.611 20 0 KJADRM O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@]12CCC(=O)N1c1ccccc1S2 ZINC000483684890 1066473766 /nfs/dbraw/zinc/47/37/66/1066473766.db2.gz VKMPVIGGUAUTMA-HSZRJFAPSA-N -1 0 500.001 4.708 20 0 KJADRM O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@@]12CCC(=O)N1c1ccccc1S2 ZINC000483684893 1066473702 /nfs/dbraw/zinc/47/37/02/1066473702.db2.gz VKMPVIGGUAUTMA-QHCPKHFHSA-N -1 0 500.001 4.708 20 0 KJADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3csc(-c4cccc(Cl)c4)n3)cc2)nc(C)n1 ZINC000500176162 1066376078 /nfs/dbraw/zinc/37/60/78/1066376078.db2.gz HCJKSQIMTBMRBK-UHFFFAOYSA-N -1 0 500.005 4.923 20 0 KJADRM Cn1cnnc1Sc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1Cl ZINC000502084073 1066406623 /nfs/dbraw/zinc/40/66/23/1066406623.db2.gz GLSMAWIXJGVCRY-UHFFFAOYSA-N -1 0 500.005 4.673 20 0 KJADRM Cn1cnnc1Sc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1Cl ZINC000502085214 1066406520 /nfs/dbraw/zinc/40/65/20/1066406520.db2.gz RYGAFJRTCNBMHT-UHFFFAOYSA-N -1 0 500.005 4.673 20 0 KJADRM Cn1cnnc1Sc1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Cl ZINC000502088060 1066406953 /nfs/dbraw/zinc/40/69/53/1066406953.db2.gz KOKZRPPRCKENKL-UHFFFAOYSA-N -1 0 500.005 4.673 20 0 KJADRM O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000509567923 1066463763 /nfs/dbraw/zinc/46/37/63/1066463763.db2.gz HHMZJRZNITVZTG-UHFFFAOYSA-N -1 0 500.001 4.665 20 0 KJADRM O=c1nc(CN2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)[n-]c2cc(-c3ccc(F)cc3)sc21 ZINC000514380773 1066425541 /nfs/dbraw/zinc/42/55/41/1066425541.db2.gz PVNDAKHWRGOIMS-UHFFFAOYSA-N -1 0 562.696 4.698 20 0 KJADRM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)ccc2OC)cc1 ZINC000514387645 1066444622 /nfs/dbraw/zinc/44/46/22/1066444622.db2.gz HEHBMWKNUJSRDP-UHFFFAOYSA-N -1 0 514.648 4.545 20 0 KJADRM Cc1c(NS(=O)(=O)c2ccc(Cl)c(NC(=O)CC3(C(=O)[O-])CCCCCC3)c2)c(=O)n(-c2ccccc2)n1C ZINC000514390728 1066447637 /nfs/dbraw/zinc/44/76/37/1066447637.db2.gz UJBCLJRNZGMGCT-UHFFFAOYSA-N -1 0 575.087 4.692 20 0 KJADRM O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000514391139 1066448273 /nfs/dbraw/zinc/44/82/73/1066448273.db2.gz HNFOSJXTSIBJOI-WFXMLNOXSA-N -1 0 587.949 4.568 20 0 KJADRM COc1ccc(-c2cc3[n-]c(CN4CCN(Cc5nc6sc7c(c6c(=O)[nH]5)CCCC7)CC4)nc(=O)c3s2)cc1 ZINC000514392449 1066456271 /nfs/dbraw/zinc/45/62/71/1066456271.db2.gz XEHSTJSVXXLTAP-UHFFFAOYSA-N -1 0 574.732 4.567 20 0 KJADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3csc(-c4ccc(Cl)cc4)n3)cc2)nc(C)n1 ZINC000514484477 1066463738 /nfs/dbraw/zinc/46/37/38/1066463738.db2.gz FROBYLYUFMXIBG-UHFFFAOYSA-N -1 0 500.005 4.923 20 0 KJADRM Cn1cnnc1Sc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000523349352 1066207359 /nfs/dbraw/zinc/20/73/59/1066207359.db2.gz BFPTZGLBVPQSBE-UHFFFAOYSA-N -1 0 500.005 4.673 20 0 KJADRM Cn1cnnc1Sc1ccc(NC(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000524326205 1066469179 /nfs/dbraw/zinc/46/91/79/1066469179.db2.gz KQZLOOLCKJDROR-UHFFFAOYSA-N -1 0 500.005 4.673 20 0 KJADRM O=C(CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1)Nc1cccc2ccccc21 ZINC000585710544 1066404773 /nfs/dbraw/zinc/40/47/73/1066404773.db2.gz PSWVMPHWOYVXCB-UHFFFAOYSA-N -1 0 500.001 4.724 20 0 KJADRM Cn1cnnc1Sc1ccc(NC(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000589449066 1066477719 /nfs/dbraw/zinc/47/77/19/1066477719.db2.gz BUICHXZXGFBVFH-UHFFFAOYSA-N -1 0 500.005 4.673 20 0 KJADRM O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)c1cccc([N-]S(=O)(=O)c2cccs2)c1 ZINC000614182633 1066407040 /nfs/dbraw/zinc/40/70/40/1066407040.db2.gz AIXSCEHRLAVOJZ-UHFFFAOYSA-N -1 0 500.001 4.665 20 0 KJADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cnc(-c4ccccc4Cl)s3)cc2)nc(C)n1 ZINC000622682470 1066487506 /nfs/dbraw/zinc/48/75/06/1066487506.db2.gz WTSJOMUVLHAIJN-UHFFFAOYSA-N -1 0 500.005 4.923 20 0 KJADRM O=C([N-]S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1cccn1Cc1cccs1 ZINC000727958624 1066502360 /nfs/dbraw/zinc/50/23/60/1066502360.db2.gz WHDHFSHTZGVPON-UHFFFAOYSA-N -1 0 500.001 4.622 20 0 KJADRM Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)[N-]S(=O)(=O)c1cccc2cc(C)cnc21 ZINC000916793049 1066483980 /nfs/dbraw/zinc/48/39/80/1066483980.db2.gz JAFWTWOBLHBEFJ-UHFFFAOYSA-N -1 0 500.001 4.938 20 0 KJADRM O=C(Nc1ccc(=O)n(Cc2ccccc2)c1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000917382605 1066484065 /nfs/dbraw/zinc/48/40/65/1066484065.db2.gz DYACJXHOUVBRDD-UHFFFAOYSA-N -1 0 500.001 4.665 20 0 KJADRM CNC(=O)c1cc(NC(=O)c2cc3ccccc3cc2[N-]S(=O)(=O)c2cccs2)ccc1Cl ZINC000918646723 1066485021 /nfs/dbraw/zinc/48/50/21/1066485021.db2.gz XOBIGCVGTKIAFI-UHFFFAOYSA-N -1 0 500.001 4.967 20 0 KJADRM CNC(=O)c1ccc(NC(=O)c2cc3ccccc3cc2[N-]S(=O)(=O)c2cccs2)cc1Cl ZINC000918668440 1066485143 /nfs/dbraw/zinc/48/51/43/1066485143.db2.gz HHIBPRWHCMOULR-UHFFFAOYSA-N -1 0 500.001 4.967 20 0 KJADRM CSc1ncc(Cl)cc1-c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC001243623093 1067169405 /nfs/dbraw/zinc/16/94/05/1067169405.db2.gz PCGUQJXGMPJEQI-UHFFFAOYSA-N -1 0 500.005 4.826 20 0 KJADRM CSc1ncc(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl ZINC001244249071 1067169270 /nfs/dbraw/zinc/16/92/70/1067169270.db2.gz PYHUTXCXRQBCOY-UHFFFAOYSA-N -1 0 500.005 4.826 20 0 KJADRM